 Etot  =     -598.039506
 Ekin  =      597.022039
 Ecoul =      253.198619
 Eenuc =    -1416.720316
 Exc   =      -31.539848
 1s       -128.642952
 2s        -13.066726
 2p        -10.511548
 3s         -1.508080
 3p         -0.918369
